1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 333342
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H22N6O2/c27-20(24-17-3-5-18(6-4-17)26-15-22-14-23-26)25(13-19-2-1-11-28-19)12-16-7-9-21-10-8-16/h3-10,14-15,19H,1-2,11-13H2,(H,24,27)
• InChIKey: TUUXFDPRAXFRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.446426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5397629
• LogD (pH = 7.4): 1.6478307
• Log P: 1.6494514
• 摩尔折射率: 107.6373 cm^3
• 极化性: 40.402176 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.01
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6